N-(4,4-dimethoxy-4-phenylbutyl)methanesulfonamide

C13H21NO4S — CID 110673080

IUPACN-(4,4-dimethoxy-4-phenylbutyl)methanesulfonamide
SMILESCOC(CCCNS(C)(=O)=O)(OC)c1ccccc1
InChIInChI=1S/C13H21NO4S/c1-17-13(18-2,12-8-5-4-6-9-12)10-7-11-14-19(3,15)16/h4-6,8-9,14H,7,10-11H2,1-3H3
InChIKeyPXRAPLHSBFBTFA-UHFFFAOYSA-N
MW287.38 g/mol
LogP1.46
Rot. Bonds8

About N-(4,4-dimethoxy-4-phenylbutyl)methanesulfonamide

N-(4,4-dimethoxy-4-phenylbutyl)methanesulfonamide (PubChem CID 110673080) has the molecular formula C13H21NO4S and a molecular weight of 287.38 g/mol. Its IUPAC name is N-(4,4-dimethoxy-4-phenylbutyl)methanesulfonamide.

Molecular Properties

Compound NameN-(4,4-dimethoxy-4-phenylbutyl)methanesulfonamide
PubChem CID110673080
Molecular FormulaC13H21NO4S
Molecular Weight287.38 g/mol
Exact Mass287.12
IUPAC NameN-(4,4-dimethoxy-4-phenylbutyl)methanesulfonamide
SMILESCOC(CCCNS(C)(=O)=O)(OC)c1ccccc1
InChIInChI=1S/C13H21NO4S/c1-17-13(18-2,12-8-5-4-6-9-12)10-7-11-14-19(3,15)16/h4-6,8-9,14H,7,10-11H2,1-3H3
InChIKeyPXRAPLHSBFBTFA-UHFFFAOYSA-N
XLogP1.46
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-(3-phenylsulfanylpropyl)methanesulfonamide
CID 47108530
N-(4,4-dimethylpentyl)methanesulfonamide
CID 20776366
1-[3-(methanesulfonamido)propyl]-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine;hydroiodide
CID 111948754
N-[(2S)-2-hydroxy-2-phenylpropyl]methanesulfonamide
CID 95368033
4,4-dimethoxy-4-phenylbutanenitrile
CID 13065938
2-[2-[[3-(methanesulfonamido)propylamino]methyl]phenyl]acetic acid
CID 106336801
2-amino-N-[2-(methanesulfonamido)ethyl]-2-phenylpropanamide
CID 55078632
N-(2-anilinoethyl)methanesulfonamide;hydrate
CID 139980543
1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[3-(methanesulfonamido)propyl]guanidine
CID 109418578
N-(4-oxo-5,5-diphenylpentyl)methanesulfonamide
CID 24751947
N-[2-(3-phenylpropylamino)ethyl]methanesulfonamide
CID 40718580
4-(3,3-dimethoxy-3-phenylpropyl)phenol
CID 175486345

Frequently Asked Questions

What is the IUPAC name of N-(4,4-dimethoxy-4-phenylbutyl)methanesulfonamide?
The IUPAC name of N-(4,4-dimethoxy-4-phenylbutyl)methanesulfonamide (CID 110673080) is N-(4,4-dimethoxy-4-phenylbutyl)methanesulfonamide.
What is the SMILES notation for N-(4,4-dimethoxy-4-phenylbutyl)methanesulfonamide?
The canonical SMILES for N-(4,4-dimethoxy-4-phenylbutyl)methanesulfonamide is COC(CCCNS(C)(=O)=O)(OC)c1ccccc1.
What is the InChIKey of N-(4,4-dimethoxy-4-phenylbutyl)methanesulfonamide?
The InChIKey is PXRAPLHSBFBTFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4S/c1-17-13(18-2,12-8-5-4-6-9-12)10-7-11-14-19(3,15)16/h4-6,8-9,14H,7,10-11H2,1-3H3.
What are the key properties of N-(4,4-dimethoxy-4-phenylbutyl)methanesulfonamide?
N-(4,4-dimethoxy-4-phenylbutyl)methanesulfonamide has a molecular weight of 287.38 g/mol, XLogP of 1.46, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,4-dimethoxy-4-phenylbutyl)methanesulfonamide is sourced from PubChem (CID 110673080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).